#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:58:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180204 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/98/7109840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7109840
loop_
_publ_author_name
'Nathalie Bridonneau'
'Lise-Marie Chamoreau'
'Philippe P. Laine'
'Wolfgang Wernsdorfer'
'Valerie Marvaud'
_publ_section_title
;
 A new versatile class of hetero-tetra-metallic assemblies: highlighting
 single-molecule magnet behaviour
;
_journal_name_full               Chem.Commun.
_journal_page_first              9476
_journal_paper_doi               10.1039/c3cc45037f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C52 H52 Cu2 N20 O16 Tb2 W2, 2(C30 H22 N6 Ni), 2(Cl O4), 20 (H2 O)'
_chemical_formula_sum            'C112 H136 Cl2 Cu2 N32 Ni2 O44 Tb2 W2'
_chemical_formula_weight         3635.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.0007(7)
_cell_length_b                   29.7883(9)
_cell_length_c                   42.1077(12)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2.66
_cell_volume                     28850.2(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            85990
_diffrn_reflns_theta_full        32.02
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.225
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             14480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.947
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         12546
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0506P)²+381.0761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                8871
_reflns_number_total             12546
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3cc45037f.txt
_cod_data_source_block           nb4_11_0m
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7109840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
W1 W 0.949650(7) 0.1250 0.1250 0.01661(4) Uani 1 2 d S
Tb1 Tb 1.1250 0.1250 0.031766(4) 0.01799(5) Uani 1 2 d S
Cu1 Cu 1.1250 0.1250 -0.047854(13) 0.02960(13) Uani 1 2 d S
O1 O 1.10581(12) 0.08527(8) -0.01394(5) 0.0275(5) Uani 1 1 d .
O2 O 1.10130(12) 0.04245(8) 0.03788(6) 0.0274(5) Uani 1 1 d .
N1 N 1.06084(13) 0.11991(11) 0.07623(7) 0.0281(6) Uani 1 1 d .
N2 N 0.99751(16) 0.22961(11) 0.11777(8) 0.0352(7) Uani 1 1 d .
N3 N 0.83981(15) 0.05800(12) 0.10613(8) 0.0348(7) Uani 1 1 d .
N4 N 0.91254(15) 0.15520(11) 0.05173(7) 0.0341(7) Uani 1 1 d .
N5 N 1.10036(16) 0.08490(12) -0.08074(7) 0.0349(7) Uani 1 1 d .
C1 C 1.02212(14) 0.11966(11) 0.09362(7) 0.0226(6) Uani 1 1 d .
C2 C 0.98112(15) 0.19327(11) 0.12106(8) 0.0243(6) Uani 1 1 d .
C3 C 0.87719(15) 0.08155(11) 0.11310(7) 0.0237(6) Uani 1 1 d .
C4 C 0.92274(15) 0.14424(11) 0.07751(8) 0.0239(6) Uani 1 1 d .
C5 C 1.1016(2) 0.01864(14) 0.06776(9) 0.0410(9) Uani 1 1 d .
H5A H 1.0622 0.0084 0.0727 0.062 Uiso 1 1 calc R
H5B H 1.1154 0.0387 0.0846 0.062 Uiso 1 1 calc R
H5C H 1.1276 -0.0074 0.0662 0.062 Uiso 1 1 calc R
C6 C 1.08672(16) 0.01764(11) 0.01103(8) 0.0262(6) Uani 1 1 d .
C7 C 1.07042(18) -0.02692(12) 0.01073(10) 0.0350(8) Uani 1 1 d .
H7 H 1.0673 -0.0433 0.0300 0.042 Uiso 1 1 calc R
C8 C 1.0587(2) -0.04757(14) -0.01802(11) 0.0417(10) Uani 1 1 d .
H8 H 1.0472 -0.0782 -0.0184 0.050 Uiso 1 1 calc R
C9 C 1.06340(19) -0.02420(14) -0.04605(10) 0.0392(9) Uani 1 1 d .
H9 H 1.0554 -0.0391 -0.0655 0.047 Uiso 1 1 calc R
C10 C 1.07984(16) 0.02116(13) -0.04648(9) 0.0303(7) Uani 1 1 d .
C11 C 1.09102(15) 0.04238(11) -0.01714(8) 0.0248(6) Uani 1 1 d .
C12 C 1.08418(18) 0.04420(15) -0.07698(9) 0.0370(9) Uani 1 1 d .
H12 H 1.0742 0.0276 -0.0955 0.044 Uiso 1 1 calc R
C13 C 1.1008(2) 0.10787(18) -0.11156(9) 0.0480(11) Uani 1 1 d .
H13A H 1.0630 0.1229 -0.1152 0.058 Uiso 1 1 calc R
H13B H 1.1070 0.0858 -0.1288 0.058 Uiso 1 1 calc R
Ni2 Ni 0.8750 0.3750 0.009711(16) 0.02870(13) Uani 1 2 d S
N6 N 0.84052(16) 0.33257(11) 0.04520(8) 0.0361(7) Uani 1 1 d .
N7 N 0.93406(14) 0.32623(11) 0.01139(8) 0.0326(7) Uani 1 1 d .
N8 N 0.93238(16) 0.39526(13) -0.02593(10) 0.0431(8) Uani 1 1 d .
C14 C 0.7917(2) 0.33812(16) 0.06138(12) 0.0482(11) Uani 1 1 d .
H14 H 0.7674 0.3629 0.0562 0.058 Uiso 1 1 calc R
C15 C 0.7743(3) 0.30963(19) 0.08550(13) 0.0596(14) Uani 1 1 d .
H15 H 0.7394 0.3150 0.0969 0.072 Uiso 1 1 calc R
C16 C 0.8084(3) 0.2738(2) 0.09239(13) 0.0610(14) Uani 1 1 d .
H16 H 0.7970 0.2535 0.1087 0.073 Uiso 1 1 calc R
C17 C 0.8589(2) 0.26660(16) 0.07617(12) 0.0479(11) Uani 1 1 d .
H17 H 0.8828 0.2415 0.0810 0.058 Uiso 1 1 calc R
C18 C 0.87487(19) 0.29671(13) 0.05229(10) 0.0357(8) Uani 1 1 d .
C19 C 0.92800(18) 0.29380(13) 0.03343(10) 0.0345(8) Uani 1 1 d .
C20 C 0.9707(2) 0.26091(15) 0.03693(13) 0.0486(11) Uani 1 1 d .
H20 H 0.9669 0.2376 0.0522 0.058 Uiso 1 1 calc R
C21 C 1.0183(2) 0.26344(17) 0.01747(16) 0.0589(14) Uani 1 1 d .
H21 H 1.0480 0.2415 0.0195 0.071 Uiso 1 1 calc R
C22 C 1.0246(2) 0.29677(17) -0.00493(14) 0.0508(12) Uani 1 1 d .
H22 H 1.0579 0.2980 -0.0182 0.061 Uiso 1 1 calc R
C23 C 0.98030(17) 0.32875(14) -0.00744(11) 0.0374(9) Uani 1 1 d .
C24 C 0.97854(18) 0.36655(16) -0.03003(11) 0.0424(10) Uani 1 1 d .
C25 C 1.0174(3) 0.3727(2) -0.05433(15) 0.0617(15) Uani 1 1 d .
H25 H 1.0499 0.3533 -0.0566 0.074 Uiso 1 1 calc R
C26 C 1.0091(3) 0.4067(3) -0.07498(18) 0.089(2) Uani 1 1 d .
H26 H 1.0353 0.4107 -0.0922 0.107 Uiso 1 1 calc R
C27 C 0.9632(3) 0.4357(3) -0.0715(2) 0.095(3) Uani 1 1 d .
H27 H 0.9572 0.4596 -0.0860 0.114 Uiso 1 1 calc R
C28 C 0.9257(3) 0.4289(2) -0.04600(15) 0.0692(18) Uani 1 1 d .
H28 H 0.8942 0.4491 -0.0430 0.083 Uiso 1 1 calc R
Cl1 Cl 0.6224(4) 0.2762(3) 0.11390(16) 0.147(2) Uiso 0.50 1 d PD
O3 O 0.5771(6) 0.2485(5) 0.1177(3) 0.231(5) Uiso 1 1 d .
O4 O 0.6250 0.3186(7) 0.1250 0.220(7) Uiso 1 2 d S
O5 O 0.6184(10) 0.2746(9) 0.0798(4) 0.224(10) Uiso 0.50 1 d PD
O1W O 1.21819(11) 0.09631(9) 0.01705(6) 0.0317(5) Uani 1 1 d .
H1A H 1.2306 0.0901 -0.0010 0.048 Uiso 1 1 d R
H1B H 1.2506 0.0943 0.0266 0.048 Uiso 1 1 d R
O2W O 1.02017(17) 0.16310(13) -0.04540(8) 0.0567(9) Uani 1 1 d .
H2A H 0.9988 0.1488 -0.0585 0.085 Uiso 1 1 d R
H2B H 1.0194 0.1848 -0.0583 0.085 Uiso 1 1 d R
O3W O 0.7639(2) -0.00506(15) 0.07511(11) 0.0773(13) Uani 1 1 d .
O4WA O 0.9445(3) 0.1255(3) -0.0915(2) 0.0569(19) Uani 0.50 1 d P
O4WB O 0.9489(6) 0.1026(5) -0.0758(3) 0.111(5) Uani 0.50 1 d P
O5WA O 0.9780(3) 0.07221(19) -0.14163(17) 0.0651(16) Uani 0.70 1 d P
O5WB O 0.9404(8) 0.0614(5) -0.1333(4) 0.068(4) Uani 0.30 1 d P
O6WA O 0.8425(8) 0.1226(6) -0.0651(4) 0.135(6) Uiso 0.50 1 d P
O6WB O 0.8444(4) 0.0988(4) -0.0585(2) 0.071(2) Uiso 0.50 1 d P
O7W O 0.8548(5) 0.1668(4) -0.0089(3) 0.192(4) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 W1 C1 77.21(17) 3 .
C1 W1 C2 76.19(12) 3 3
C1 W1 C2 73.51(12) . 3
C1 W1 C2 73.51(12) 3 .
C1 W1 C2 76.19(12) . .
C2 W1 C2 140.93(18) 3 .
C1 W1 C3 142.01(12) 3 .
C1 W1 C3 114.39(12) . .
C2 W1 C3 73.39(13) 3 .
C2 W1 C3 143.11(12) . .
C1 W1 C3 114.39(12) 3 3
C1 W1 C3 142.01(12) . 3
C2 W1 C3 143.11(12) 3 3
C2 W1 C3 73.39(12) . 3
C3 W1 C3 79.57(18) . 3
C1 W1 C4 70.84(12) 3 3
C1 W1 C4 140.71(12) . 3
C2 W1 C4 77.10(12) 3 3
C2 W1 C4 114.45(12) . 3
C3 W1 C4 80.58(12) . 3
C3 W1 C4 74.07(12) 3 3
C1 W1 C4 140.71(12) 3 .
C1 W1 C4 70.84(12) . .
C2 W1 C4 114.45(12) 3 .
C2 W1 C4 77.10(12) . .
C3 W1 C4 74.07(12) . .
C3 W1 C4 80.58(12) 3 .
C4 W1 C4 146.87(18) 3 .
O1 Tb1 O1 66.55(12) . 2_755
O1 Tb1 N1 143.74(10) . 2_755
O1 Tb1 N1 120.28(10) 2_755 2_755
O1 Tb1 N1 120.28(10) . .
O1 Tb1 N1 143.74(10) 2_755 .
N1 Tb1 N1 76.79(15) 2_755 .
O1 Tb1 O1W 76.78(9) . .
O1 Tb1 O1W 78.18(10) 2_755 .
N1 Tb1 O1W 70.83(9) 2_755 .
N1 Tb1 O1W 137.29(10) . .
O1 Tb1 O1W 78.18(10) . 2_755
O1 Tb1 O1W 76.78(9) 2_755 2_755
N1 Tb1 O1W 137.29(10) 2_755 2_755
N1 Tb1 O1W 70.83(9) . 2_755
O1W Tb1 O1W 149.94(12) . 2_755
O1 Tb1 O2 62.90(8) . .
O1 Tb1 O2 128.72(8) 2_755 .
N1 Tb1 O2 96.60(10) 2_755 .
N1 Tb1 O2 74.07(10) . .
O1W Tb1 O2 82.65(9) . .
O1W Tb1 O2 100.41(9) 2_755 .
O1 Tb1 O2 128.72(8) . 2_755
O1 Tb1 O2 62.90(8) 2_755 2_755
N1 Tb1 O2 74.07(10) 2_755 2_755
N1 Tb1 O2 96.60(10) . 2_755
O1W Tb1 O2 100.41(9) . 2_755
O1W Tb1 O2 82.65(9) 2_755 2_755
O2 Tb1 O2 168.32(11) . 2_755
O1 Tb1 Cu1 33.27(6) . .
O1 Tb1 Cu1 33.27(6) 2_755 .
N1 Tb1 Cu1 141.61(7) 2_755 .
N1 Tb1 Cu1 141.61(7) . .
O1W Tb1 Cu1 74.97(6) . .
O1W Tb1 Cu1 74.97(6) 2_755 .
O2 Tb1 Cu1 95.84(5) . .
O2 Tb1 Cu1 95.84(5) 2_755 .
O1 Cu1 O1 82.98(14) 2_755 .
O1 Cu1 N5 176.01(14) 2_755 .
O1 Cu1 N5 94.93(12) . .
O1 Cu1 N5 94.93(12) 2_755 2_755
O1 Cu1 N5 176.01(14) . 2_755
N5 Cu1 N5 87.4(2) . 2_755
O1 Cu1 Tb1 41.49(7) 2_755 .
O1 Cu1 Tb1 41.49(7) . .
N5 Cu1 Tb1 136.32(10) . .
N5 Cu1 Tb1 136.32(10) 2_755 .
C11 O1 Cu1 125.5(2) . .
C11 O1 Tb1 128.9(2) . .
Cu1 O1 Tb1 105.24(11) . .
C6 O2 C5 116.6(3) . .
C6 O2 Tb1 119.0(2) . .
C5 O2 Tb1 124.4(2) . .
C1 N1 Tb1 167.3(3) . .
C12 N5 C13 123.6(3) . .
C12 N5 Cu1 126.0(3) . .
C13 N5 Cu1 110.3(3) . .
N1 C1 W1 175.3(3) . .
N2 C2 W1 177.5(3) . .
N3 C3 W1 178.0(3) . .
N4 C4 W1 175.1(3) . .
O2 C5 H5A 109.5 . .
O2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
O2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 O2 125.7(3) . .
C7 C6 C11 121.2(3) . .
O2 C6 C11 113.1(3) . .
C6 C7 C8 119.3(4) . .
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
C9 C8 C7 120.7(4) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 121.3(4) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C9 C10 C11 118.0(4) . .
C9 C10 C12 118.8(3) . .
C11 C10 C12 123.2(3) . .
O1 C11 C6 116.0(3) . .
O1 C11 C10 124.5(3) . .
C6 C11 C10 119.5(3) . .
N5 C12 C10 125.1(3) . .
N5 C12 H12 117.4 . .
C10 C12 H12 117.4 . .
N5 C13 C13 108.7(3) . 2_755
N5 C13 H13A 110.0 . .
C13 C13 H13A 110.0 2_755 .
N5 C13 H13B 110.0 . .
C13 C13 H13B 110.0 2_755 .
H13A C13 H13B 108.3 . .
N7 Ni2 N7 175.9(2) . 14_655
N7 Ni2 N8 78.76(15) . .
N7 Ni2 N8 104.23(14) 14_655 .
N7 Ni2 N8 104.23(14) . 14_655
N7 Ni2 N8 78.76(15) 14_655 14_655
N8 Ni2 N8 88.1(2) . 14_655
N7 Ni2 N6 98.94(13) . 14_655
N7 Ni2 N6 78.13(14) 14_655 14_655
N8 Ni2 N6 95.64(15) . 14_655
N8 Ni2 N6 156.81(14) 14_655 14_655
N7 Ni2 N6 78.13(14) . .
N7 Ni2 N6 98.94(13) 14_655 .
N8 Ni2 N6 156.81(14) . .
N8 Ni2 N6 95.64(15) 14_655 .
N6 Ni2 N6 89.9(2) 14_655 .
C14 N6 C18 118.5(4) . .
C14 N6 Ni2 127.5(3) . .
C18 N6 Ni2 114.0(3) . .
C23 N7 C19 122.3(3) . .
C23 N7 Ni2 118.9(3) . .
C19 N7 Ni2 118.5(3) . .
C28 N8 C24 118.8(4) . .
C28 N8 Ni2 127.3(3) . .
C24 N8 Ni2 113.5(3) . .
N6 C14 C15 123.2(5) . .
N6 C14 H14 118.4 . .
C15 C14 H14 118.4 . .
C16 C15 C14 118.2(5) . .
C16 C15 H15 120.9 . .
C14 C15 H15 120.9 . .
C15 C16 C17 120.6(5) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C18 118.9(4) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
N6 C18 C17 120.6(4) . .
N6 C18 C19 114.4(4) . .
C17 C18 C19 125.0(4) . .
N7 C19 C20 120.2(4) . .
N7 C19 C18 114.8(3) . .
C20 C19 C18 125.0(4) . .
C21 C20 C19 117.4(5) . .
C21 C20 H20 121.3 . .
C19 C20 H20 121.3 . .
C22 C21 C20 122.3(4) . .
C22 C21 H21 118.9 . .
C20 C21 H21 118.9 . .
C21 C22 C23 117.8(5) . .
C21 C22 H22 121.1 . .
C23 C22 H22 121.1 . .
N7 C23 C22 120.0(4) . .
N7 C23 C24 114.0(3) . .
C22 C23 C24 126.1(4) . .
C25 C24 N8 120.9(5) . .
C25 C24 C23 124.5(4) . .
N8 C24 C23 114.6(4) . .
C26 C25 C24 119.3(5) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C25 C26 C27 120.8(6) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C26 C27 C28 118.0(6) . .
C26 C27 H27 121.0 . .
C28 C27 H27 121.0 . .
N8 C28 C27 122.1(6) . .
N8 C28 H28 118.9 . .
C27 C28 H28 118.9 . .
Cl1 Cl1 O3 88.9(10) 4_655 .
Cl1 Cl1 O4 69.5(4) 4_655 .
O3 Cl1 O4 124.8(9) . .
Cl1 Cl1 O5 175.7(16) 4_655 .
O3 Cl1 O5 92.9(12) . .
O4 Cl1 O5 112.4(12) . .
Cl1 Cl1 O3 55.6(7) 4_655 4_655
O3 Cl1 O3 100.7(11) . 4_655
O4 Cl1 O3 106.2(7) . 4_655
O5 Cl1 O3 120.2(12) . 4_655
Cl1 O3 Cl1 35.5(7) . 4_655
Cl1 O4 Cl1 40.9(9) 4_655 .
Tb1 O1W H1A 128.6 . .
Tb1 O1W H1B 133.7 . .
H1A O1W H1B 96.6 . .
H2A O2W H2B 87.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C1 2.133(3) 3
W1 C1 2.133(3) .
W1 C2 2.165(3) 3
W1 C2 2.165(3) .
W1 C3 2.169(3) .
W1 C3 2.169(3) 3
W1 C4 2.170(3) 3
W1 C4 2.170(3) .
Tb1 O1 2.302(2) .
Tb1 O1 2.302(2) 2_755
Tb1 N1 2.389(3) 2_755
Tb1 N1 2.389(3) .
Tb1 O1W 2.389(3) .
Tb1 O1W 2.389(3) 2_755
Tb1 O2 2.532(2) .
Tb1 O2 2.532(2) 2_755
Tb1 Cu1 3.3526(6) .
Cu1 O1 1.906(2) 2_755
Cu1 O1 1.906(2) .
Cu1 N5 1.915(3) .
Cu1 N5 1.915(3) 2_755
O1 C11 1.329(4) .
O2 C6 1.392(4) .
O2 C5 1.444(4) .
N1 C1 1.153(4) .
N2 C2 1.154(5) .
N3 C3 1.148(5) .
N4 C4 1.157(4) .
N5 C12 1.278(5) .
N5 C13 1.467(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.379(5) .
C6 C11 1.400(5) .
C7 C8 1.384(6) .
C7 H7 0.9500 .
C8 C9 1.375(7) .
C8 H8 0.9500 .
C9 C10 1.403(6) .
C9 H9 0.9500 .
C10 C11 1.411(5) .
C10 C12 1.459(6) .
C12 H12 0.9500 .
C13 C13 1.511(10) 2_755
C13 H13A 0.9900 .
C13 H13B 0.9900 .
Ni2 N7 1.990(3) .
Ni2 N7 1.990(3) 14_655
Ni2 N8 2.088(4) .
Ni2 N8 2.088(4) 14_655
Ni2 N6 2.112(4) 14_655
Ni2 N6 2.112(4) .
N6 C14 1.324(6) .
N6 C18 1.362(5) .
N7 C23 1.329(5) .
N7 C19 1.347(5) .
N8 C28 1.319(7) .
N8 C24 1.374(6) .
C14 C15 1.383(7) .
C14 H14 0.9500 .
C15 C16 1.356(8) .
C15 H15 0.9500 .
C16 C17 1.365(8) .
C16 H16 0.9500 .
C17 C18 1.397(6) .
C17 H17 0.9500 .
C18 C19 1.460(6) .
C19 C20 1.395(6) .
C20 C21 1.369(8) .
C20 H20 0.9500 .
C21 C22 1.377(8) .
C21 H21 0.9500 .
C22 C23 1.398(6) .
C22 H22 0.9500 .
C23 C24 1.475(7) .
C24 C25 1.372(6) .
C25 C26 1.349(9) .
C25 H25 0.9500 .
C26 C27 1.370(10) .
C26 H26 0.9500 .
C27 C28 1.392(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
Cl1 Cl1 0.943(14) 4_655
Cl1 O3 1.339(14) .
Cl1 O4 1.349(17) .
Cl1 O5 1.440(16) .
Cl1 O3 1.622(15) 4_655
O3 Cl1 1.622(15) 4_655
O4 Cl1 1.349(17) 4_655
O1W H1A 0.8337 .
O1W H1B 0.8483 .
O2W H2A 0.8537 .
O2W H2B 0.8439 .
O4WA O4WB 0.956(13) .
O5WA O5WB 0.988(18) .
O6WA O6WB 0.765(16) .
